MMsINC Database Search


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MMsINC code: MMs01193460

Type: Ionized
Formula: C₁₆H₂₀N₃O₃-

SMILES:

O=C([O-])c1cc2nc(n(c2cc1)CC(C)C)CNC(=O)CC

InChI:

InChI=1/C16H21N3O3/c1-4-15(20)17-8-14-18-12-7-11(16(21)22)5-6-13(12)19(14)9-10(2)3/h5-7,10H,4,8-9H2,1-3H3,(H,17,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.5799 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -2.84627	SlogP: 1.6148	Reactive groups: 0

Topological Properties
Globularity: 0.0886042	Sterimol/B1: 2.29696	Sterimol/B2: 3.81138	Sterimol/B3: 4.76318
Sterimol/B4: 7.30445	Sterimol/L: 16.1975

Surface and Volume Properties
Accessible surface: 551.915	Positive charged surface: 338.689	Negative charged surface: 213.225	Volume: 297.25
Hydrophobic surface: 334.35	Hydrophilic surface: 217.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01193459
COMGENEX-ZINC06722804